UV/visible absorption maxima prediction of water-soluble organic compounds and generation of library of new organic compounds.

In this study, UV/visible absorption maxima of organic compounds are predicted with the help of machine learning (ML). Four ML models are evaluated, the gradient boosting model has performed best. We also analyzed feature importance.

Accelerated discovery of polymer donors for organic solar cells through machine learning: From library creation to performance forecasting.

The design of novel polymer donors for organic solar cells has been a major research focus for decades, but discovering unique materials remains challenging due to the high cost of experimentation. In this study, machine learning models are employed to predict power conversion efficiency (PCE), Mordred descriptors are used for model training. Among the four machine learning models evaluated, the gradient boosting regressor emerged as the best-performing model.

Design and Optimization of High-Performance Novel RbPbBr-Based Solar Cells with Wide-Band-Gap S-Chalcogenide Electron Transport Layers (ETLs).

Inorganic cubic rubidium-lead-halide perovskites have attracted considerable attention owing to their structural, electronic, and unique optical properties. In this study, novel rubidium-lead-bromide (RbPbBr)-based hybrid perovskite solar cells (HPSCs) with several high-band-gap chalcogenide electron transport layers (ETLs) of InS, WS, and SnS were studied by density functional theory (DFT) and using the SCAPS-1D simulator. Initially, the band gap and optical performance were computed using DFT, and these results were utilized for the first time in the SCAPS-1D simulator.

Sustainable remediation of dye-contaminated wastewater using novel cross-linked Hex-CCP-co-PPT microspheres.

The presence of dyes in contaminated water poses substantial dangers to the health of both humans and aquatic life. A process called precipitation polymerization was used to create unique cross-linked hexa-chlorocyclotriphosphazene-co-phenolphthalein (Hex-CCP-co-PPT) microspheres for the purpose of this research. Advanced methods such as X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and differential thermogravimetry (DTG) were used to characterise these microspheres.

Novel asymmetrical azines appending 1,3,4-thiadiazole sulfonamide: synthesis, molecular structure analyses, ADME, and cytotoxic effect.

Toward finding potential and novel anticancer agents, we designed and prepared novel differently substituted unsymmetrical azine-modified thiadiazole sulfonamide derivatives using the "combi-targeting approach". An efficient procedure for synthesizing the designed compounds starts with 5-acetyl-3--(4-sulfamoylphenyl)-2-imino-1,3,4-thiadi-azoline 4. The / configuration for compound 5 was investigated based on spectral analysis combined with quantum mechanical calculation applying the DFT-B3LYP method and 6-31G(d) basis set.

Co(ii), Ni(ii), Cu(ii) and Cd(ii)-thiocarbonohydrazone complexes: spectroscopic, DFT, thermal, and electrical conductivity studies.

New and stable coordinated compounds have been isolated in a good yield. The chelates have been prepared by mixing Co(ii), Ni(ii), Cu(ii), and Cd(ii) metal ions with (1)-1-((6-methyl-4-oxo-4-chromen-3-yl)methylene)thiocarbonohydrazide (MCMT) in 2 : 1 stoichiometry (MCMT : M). Various techniques, including elemental microanalyses, molar conductance, thermal studies, FT-IR, H-NMR, UV-Vis, and XRD spectral analyses, magnetic moment measurements, and electrical conductivity, were applied for the structural and spectroscopic elucidation of the coordinating compounds.

Synthesis, Conformational Analysis, Infrared, Raman and UV-Visible Spectra of Novel Schiff Bases compiled with DFT Calculations.

Objective: Two novel Schiff bases named, 2-((2-Hydroxybenzylidene)amino)-4,5,6,7- tetrahydrobenzo[b] thiophene-3-carbonitrile (BESB1) and 2-((Furan-2-ylmethylene)amino)-4,5,6, 7-tetrahydro-benzo[b]thiophene-3-carbonitrile (BESB2) were synthesized.

Methods: The structures were characterized based on CHN elemental analysis, mid-infrared (400- 4000 cm-1), Raman (100-4000 cm-1), 1H NMR, mass and UV-Vis spectroscopic measurements. In addition, quantum mechanical calculations using DFT-B3LYP method at 6-31G(d) basis set were carried out for both Schiff bases.

Raman and DRIFT spectra, vibrational assignments and quantum mechanical calculations of centrosymmetric meso-2,3-Dimercaptosuccinic acid.

The Raman spectrum (3700-100cm) of meso-2,3-Dimercaptosuccinic acid (meso-DMSA; CHOS) was recorded in the solid phase using 514.5 and 785nm excitation lines. Whereas, the DRIFT spectrum (4000-400cm) of the sample powdered in KBr was obtained.

Raman, infrared and NMR spectral analysis, normal coordinate analysis and theoretical calculations of 5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione and its thiol tautomer.

Raman (3400-100 cm(-1)) and infrared (4000-200 cm(-1)) spectra of 5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione (C3H4N2S3; MTT) were measured in the solid state, and the (1)H/(13)C NMR spectra were obtained in DMSO-d6. Initially, twelve structures were proposed as a result of thiol-thione tautomerism and the internal rotation about the C-S bonds. The energies and vibrational frequencies of the optimized structures were calculated using the 6-31G(d) basis set with the methods of MP2 and DFT/B3LYP with Gaussian 98 quantum calculations.

Synthesis, antimicrobial activity, structural and spectral characterization and DFT calculations of Co(II), Ni(II), Cu(II) and Pd(II) complexes of 4-amino-5-pyrimidinecarbonitrile.

Co(II), Ni(II), Cu(II) and Pd(II) complexes of 4-amino-5-pyrimidinecarbonitrile (APC) have been synthesized and characterized using elemental analysis, magnetic susceptibility, mass spectrometry, infrared (4000-200 cm(-1)), UV-Visible (200-1100 nm), (1)H NMR and ESR spectroscopy as well as TGA analysis. The molar conductance measurements in DMSO imply non-electrolytic complexes, formulated as [M(APC)2Cl2] where M=Co(II), Ni(II), Cu(II) and Pd(II). The infrared spectra of Co(II), Ni(II) and Cu(II) complexes indicate a bidentate type of bonding for APC through the exocyclic amino and adjacent pyrimidine nitrogen as donors whereas APC coordinated to Pd(II) ion as a monodentated ligand via a pyrimidine nitrogen donor.

Infrared and NMR spectra, tautomerism, vibrational assignment, normal coordinate analysis, and quantum mechanical calculations of 4-amino-5-pyrimidinecarbonitrile.

The infrared (4000-200 cm(-1)) spectrum for 4-amino-5-pyrimidinecarbonitrile (APC, C5H4N4) was acquired in the solid phase. In addition, the (1)H and (13)C NMR spectra of APC were obtained in DMSO-d6 along with its mass spectrum. Initially, six isomers were hypothesized and then investigated by means of DFT/B3LYP and MP2(full) quantum mechanical calculations using a 6-31G(d) basis set.

Analysis of UV and vibrational spectra (FT-IR and FT-Raman) of hexachlorocyclotriphosphazene based on normal coordinate analysis, MP2 and DFT calculations.

The Raman (1400-100 cm(-1)) and infrared (4000-400 cm(-1)) of solid hexachlorocyclotriphosphazene, P(3)N(3)Cl(6) (HCCTP) were recorded. The conformational energies were calculated using MP2 and DFT (B3LYP and B3PW91) methods utilizing a variety of basis sets up to 6-311+G(d). On the basis of D(3h) symmetry, the simulated vibrational spectra of P(3)N(3)Cl(6) from MP2 and DFT methods were in excellent agreement with those obtained experimentally.

Infrared, 1H and 13C NMR spectra, structural charcterization and DFT calculations of novel adenine-cyclodiphosp(V)azane derivatives.

Adenine tetrachlorocyclodiphospha(V)zane derivatives (III(a-c)) were prepared by the reaction of hexachlorocyclodiphospha(V)zane derivatives (I(a-c)) and adenine (II) as precursors. The synthesized compound's and their structures (III(a-c)) were firmly characterized (based on the presence of an inversion center) using FT-IR (4000-200 cm(-1)), UV-vis. (190-800 nm), (1)H, (13)C NMR and Mass spectral measurements in addition to C, H, N, P elemental analysis.